厄洛替尼

Description

Erlotinib · CAS 183321-74-6 · C22H23N3O4. UNII J4T82NDH7E. Solubility: 8.91e-03 g/L; LogP: 2.7; LogP: 3.35.

Identification

CAS Registry Number	183321-74-6
PubChem CID	176870
Molecular formula	C22H23N3O4
IUPAC name	N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine
UNII (FDA)	J4T82NDH7E

Computed Descriptors

Molecular Weight	393.4
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	393.16885622
Monoisotopic Mass	393.16885622
Topological Polar Surface Area	74.7
Heavy Atom Count	29
Formal Charge	0

Physical & Chemical Properties

Solubility	8.91e-03 g/L
LogP	2.7
LogP	3.35

Physical description & handling notes

• Solid
• Very slightly soluble (hydrochloride salt - maximal solubility of approximately 0.4 mg/mL occurs at a pH of approximately 2)
• MW: 429.90. MP: 228-230 °C. pKa (25 °C): 5.42. Solubility in water (pH approx 2): approximately 0.5 mg/mL. Slightly soluble in methanol. Practically insoluble in acetonitrile, acetone, ethyl acetate /Erlotinib hydrochloride/
• Erlotinib Hydrochloride preparations (AHFS, 2012)
• Table: Erlotinib Hydrochloride preparations [Table#8058]

GHS Hazard Classification

Reported hazard statements	H302 (35.7%), H351 (64.3%), H411 (14.3%), H413 (64.3%)

Documented Uses

• Use (kg; approx.) in Germany (2009): >100
• Use (kg; exact) in Germany (2009): 129
• Consumption (g per capita; approx.) in Germany (2009): 0.00122
• Consumption (g per capita; exact) in Germany (2009): 0.00158
• Preparation: R.C. Schnur, L.D. Arnold, WO 9630347; eidem, US 5747498 (1996, 1998 both to Pfizer)
• Erlotinib is a first-generation receptor tyrosine kinase inhibitor (TKI) approved by the US Food and Drug Administration (FDA) for the treatment of certain types of non-small cell lung cancer (NSCLC) and advanced pancreatic cancer.

Synonyms

Erlotinib; 183321-74-6; N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine; 4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-; erlotinibum; DTXSID8046454; J4T82NDH7E; R-1415; RG-1415; DTXCID6026454; CP-35877401; CHEBI:114785; [6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine; (6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl)-(3-ethynyl-phenyl)-amine; RefChem:5799; L01XE03

Frequently Asked Questions

What are the CAS number and molecular formula of Erlotinib?

CAS 183321-74-6; molecular formula C22H23N3O4; molecular weight — g/mol.

What other names is Erlotinib known by?

Erlotinib, 183321-74-6, N-(3-Ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine, 4-Quinazolinamine, N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-, erlotinibum, DTXSID8046454.

Is Erlotinib classified as hazardous?

Hazard statements reported: H302, H351, H411, H413.

What are the key physical properties of Erlotinib?

Solubility: 8.91e-03 g/L; LogP: 2.7; LogP: 3.35.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.